N-methyl-1-[4-(7H-purin-6-yl)phenyl]methanamine

C13H13N5 — CID 11608401

IUPACN-methyl-1-[4-(7H-purin-6-yl)phenyl]methanamine
SMILESCNCc1ccc(-c2ncnc3nc[nH]c23)cc1
InChIInChI=1S/C13H13N5/c1-14-6-9-2-4-10(5-3-9)11-12-13(17-7-15-11)18-8-16-12/h2-5,7-8,14H,6H2,1H3,(H,15,16,17,18)
InChIKeyVRGSDHJXBVCQEL-UHFFFAOYSA-N
MW239.28 g/mol
LogP1.74
Rot. Bonds3

About N-methyl-1-[4-(7H-purin-6-yl)phenyl]methanamine

N-methyl-1-[4-(7H-purin-6-yl)phenyl]methanamine (PubChem CID 11608401) has the molecular formula C13H13N5 and a molecular weight of 239.28 g/mol. Its IUPAC name is N-methyl-1-[4-(7H-purin-6-yl)phenyl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[4-(7H-purin-6-yl)phenyl]methanamine
PubChem CID11608401
Molecular FormulaC13H13N5
Molecular Weight239.28 g/mol
Exact Mass239.12
IUPAC NameN-methyl-1-[4-(7H-purin-6-yl)phenyl]methanamine
SMILESCNCc1ccc(-c2ncnc3nc[nH]c23)cc1
InChIInChI=1S/C13H13N5/c1-14-6-9-2-4-10(5-3-9)11-12-13(17-7-15-11)18-8-16-12/h2-5,7-8,14H,6H2,1H3,(H,15,16,17,18)
InChIKeyVRGSDHJXBVCQEL-UHFFFAOYSA-N
XLogP1.74
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[4-(7H-purin-6-yl)phenyl]methanamine?
The IUPAC name of N-methyl-1-[4-(7H-purin-6-yl)phenyl]methanamine (CID 11608401) is N-methyl-1-[4-(7H-purin-6-yl)phenyl]methanamine.
What is the SMILES notation for N-methyl-1-[4-(7H-purin-6-yl)phenyl]methanamine?
The canonical SMILES for N-methyl-1-[4-(7H-purin-6-yl)phenyl]methanamine is CNCc1ccc(-c2ncnc3nc[nH]c23)cc1.
What is the InChIKey of N-methyl-1-[4-(7H-purin-6-yl)phenyl]methanamine?
The InChIKey is VRGSDHJXBVCQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5/c1-14-6-9-2-4-10(5-3-9)11-12-13(17-7-15-11)18-8-16-12/h2-5,7-8,14H,6H2,1H3,(H,15,16,17,18).
What are the key properties of N-methyl-1-[4-(7H-purin-6-yl)phenyl]methanamine?
N-methyl-1-[4-(7H-purin-6-yl)phenyl]methanamine has a molecular weight of 239.28 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[4-(7H-purin-6-yl)phenyl]methanamine is sourced from PubChem (CID 11608401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).